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Also known as: 230615-59-5, 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone, 3-(trifluoroacetyl)-7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepine, 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone, Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-, Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-
Molecular Formula
C13H10F3N3O5
Molecular Weight
345.23  g/mol
InChI Key
BDTXJBWOCIFUMR-UHFFFAOYSA-N

CAS 230615-59-5
1 2D Structure

CAS 230615-59-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
2.1.2 InChI
InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2
2.1.3 InChI Key
BDTXJBWOCIFUMR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2CN(CC1C3=CC(=C(C=C23)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 230615-59-5

2. 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

3. 3-(trifluoroacetyl)-7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepine

4. 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

5. Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-

6. Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-

7. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

8. 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo-[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

9. Vareniline

10. Schembl1903629

11. Dtxsid90619029

12. Bcp10356

13. Cs-b0006

14. Mfcd10566032

15. Mfcd22208548

16. Akos016009780

17. Ac-9011

18. 1-(7,8-dinitro-1,2,4,5-tetrahydro-3h-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one

19. 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)ethanone

20. As-74544

21. Sy041559

22. Ft-0675012

23. J-014967

24. 7,8-dinitro-2,3,4,5-tetrahydro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine

25. 1 -(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

26. 1-(4, 5-dinitro-10-aza-tricyclo(6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

27. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0]dodeca-2,4-6-trien-10-yl)-2,2,2-trifluoroethanone

28. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7 ]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-triflouro-ethanone

29. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

30. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifloro-ethanone

31. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-triflouroethanone

32. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

33. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

34. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2.2,2-trifluoro-ethanone

35. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

36. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3.5-trien-10-yl)-2.2.2-trifluoro-ethanone

37. 1-{4,5-dinitro-10-azatricyclo[6.3.1.0(2),?]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethan-1-one

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 345.23 g/mol
Molecular Formula C13H10F3N3O5
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass345.05725491 g/mol
Monoisotopic Mass345.05725491 g/mol
Topological Polar Surface Area112 Ų
Heavy Atom Count24
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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Medlab Asia & Asia Health
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Medlab Asia & Asia Health
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Varenicline Tartrate

CAS Number : 230615-59-5

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About the Company : Maithri Drugs is one of India's fast-growing pharmaceutical companies. Maithri's strategic focus is on active pharma ingredients (APIs). The company is widely recognized for its excelle...

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Medlab Asia & Asia Health
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1-(4,5-Dinitro-10-azatricy clo[6.3.1.0]dodeca-2,4,...

CAS Number : 230615-59-5

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About the Company : Nanjing Clasien Pharmaceutical & Chemical Co., Ltd. is a high-tech enterprise located in Nanjing, the provincial capital of Jiangsu Province, with excellent location and convenient tran...

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Medlab Asia & Asia Health
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Medlab Asia & Asia Health
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1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.0]dodeca-2,4,...

CAS Number : 230615-59-5

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About the Company : Prajna is an innovation driven pharmaceutical company. We dedicated to Research, Process development and Manufacturing APIs and Advanced Intermediates for Active Pharmaceutical Ingredie...

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Medlab Asia & Asia Health
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Wavelength Pharmaceuticals

Gabon
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2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)...

CAS Number : 230615-59-5

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About the Company : Alchem Phytochemicals APIs for Pharmaceuticals, Cosmetics and Nutraceuticals// FDA inspected// EU GMP certified...

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Seqens

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Dr. Reddy's Laboratories

DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

HRV Global Life Sciences

HRV Global Life Sciences - Market Expansion Leader in Pharmaceuticals.

Medichem S.A

Medichem is a vertically integrated pharmaceutical company specializing in the development & manufacturing of APIs & FDFs.

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Shandong Loncom is an R&D-focused manufacturer of Anti-cancer APIs.

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